Ab initio molecular dynamics simulation study of dissociative electron attachment to C 6 H 5 (CH 2 ) n Cl ( n = 0, 1, 2, 3, 4)

Feng, Wenling; Tian, Shan Xi

doi:10.1016/j.ijms.2016.02.008

Cited by 3 publications

(2 citation statements)

References 16 publications

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“…In the low-energy DEA processes, the CN – anion can be produced via the coupling between the lowest 2 Π state (the excess electron occupies π* CN orbital) and the first 2 ∑ state (the excess electron occupies σ* CH orbital) of CH 3 CN – , because the electron transfer from π* → σ* usually plays an important role in the DEA to alkynes, alkenes, and other π orbital-containing molecules . As listed in Table , the first band of the CN – production efficiency curve could be attributed to the 2 Π state initially formed by the electron vertical attachment and the subsequent electron transfer from π* to σ*.…”

Section: Resultsmentioning

confidence: 99%

Dissociative Electron Attachment to Molecular Acetonitrile

Gao

Meng

et al. 2019

J. Phys. Chem. A

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Low-energy dissociative electron attachment to molecular acetonitrile (CH 3 CN) is investigated by recording the efficiency curves of CH 2 CN − , CHCN − , and CN − products, but the present curves are distinctly different from those in the previous reports. Now it is recommended that the reaction thresholds of e − + CH 3 CN → H 2 + CHCN − and CH 3 + CN − are respectively about 1.51 and 1.52 eV, and four shape-resonant states, one 2 Π and three 2 ∑, of CH 3 CN − are involved in the fragmentations at the low and high electron-attachment energies. By using a high-resolution anion velocitymap imaging spectrometer, we obtain the CN − momentum images at the electron attachment energies of 7.10, 7.60, and 8.10 eV and interpret them with four pathways concerning two-and three-body dissociations.

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Section: Resultsmentioning

confidence: 99%

Dissociative Electron Attachment to Molecular Acetonitrile

Gao

Meng

et al. 2019

J. Phys. Chem. A

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“…Density functional theory (DFT) [13] method and classical molecular dynamics (MD) [14] has been useful tool for investigation of molecular geometries, electronic structure and transition state geometries for substitutions of polyphosphazenes. Adam A. Skelton et al studied the hydrolysis mechanism of dichlorophosphazene trimer by density functional theory (DFT) method [15], atom centered density matrix propagation (ADMP) and Ab initio molecular dynamics (AIMD) [16,17] calculations [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Mathematical Modeling of Polyphosphazenes

Abid

Hussain²,

Qureshi

et al. 2021

Acta Chemica Malaysia

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Polyphosphazenes was synthesized and their self assembly behavior was observed as reported in our previous work [1–5]. A number of experiments were carried out to study the polymerization behavior at various conditions of the polymerization time and temperature. The experimental data were analyzed by graphical and statistical methods and it was found that the polymerization phenomena was controlled by the synthesis time, i.e. Mw=Moeksts, where Mw is molecular weight of the polymer at time ts, Mo (=203. 24) is pre-exponential factor in the model and ks(=1.0686) is synthesis rate constant for the polymer.

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State of the art in dissociative electron attachment spectroscopy and its prospects

Pshenichnyuk¹,

Asfandiarov²,

Воробьев³

et al. 2022

Phys.-Usp.

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The latest achievements are presented in experimental and theoretical studies of resonance scattering of low-energy (0–15 eV) electrons from molecular targets in a gas phase resulting in the formation and decay of negative ions. The focus is on dissociative electron attachment spectroscopy for studying the microsecond dynamics of molecules containing an excess electron. Some studies of fundamental processes in isolated negative ions containing up to several electronvolts of excess energy are briefly described, and the possibility of using the results in interdisciplinary fields is discussed. A goal of the paper is to attract attention to the above-mentioned studies, which are rapidly developing abroad but only scarcely presented in the domestic literature.

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Ab initio molecular dynamics simulation study of dissociative electron attachment to C 6 H 5 (CH 2 ) n Cl ( n = 0, 1, 2, 3, 4)

Cited by 3 publications

References 16 publications

Dissociative Electron Attachment to Molecular Acetonitrile

Dissociative Electron Attachment to Molecular Acetonitrile

Mathematical Modeling of Polyphosphazenes

State of the art in dissociative electron attachment spectroscopy and its prospects

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